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IKTARXXISJQYJE-GOSISDBHSA-N

C24H25F3N6O4S — CID 121251030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC[C@@H]3C(F)(F)F)n2)cn1
InChIInChI=1S/C24H25F3N6O4S/c1-14(2)37-20-11-8-15(13-29-20)17-10-9-16(22(30-17)33-12-4-5-18(33)24(25,26)27)23(34)32-38(35,36)21-7-3-6-19(28)31-21/h3,6-11,13-14,18H,4-5,12H2,1-2H3,(H2,28,31)(H,32,34)/t18-/m1/s1
InChIKeyIKTARXXISJQYJE-GOSISDBHSA-N
MW550.56 g/mol
LogP3.56
Rot. Bonds7

About IKTARXXISJQYJE-GOSISDBHSA-N

IKTARXXISJQYJE-GOSISDBHSA-N (PubChem CID 121251030) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameIKTARXXISJQYJE-GOSISDBHSA-N
PubChem CID121251030
Molecular FormulaC24H25F3N6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC[C@@H]3C(F)(F)F)n2)cn1
InChIInChI=1S/C24H25F3N6O4S/c1-14(2)37-20-11-8-15(13-29-20)17-10-9-16(22(30-17)33-12-4-5-18(33)24(25,26)27)23(34)32-38(35,36)21-7-3-6-19(28)31-21/h3,6-11,13-14,18H,4-5,12H2,1-2H3,(H2,28,31)(H,32,34)/t18-/m1/s1
InChIKeyIKTARXXISJQYJE-GOSISDBHSA-N
XLogP3.56
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of IKTARXXISJQYJE-GOSISDBHSA-N?
The IUPAC name of IKTARXXISJQYJE-GOSISDBHSA-N (CID 121251030) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for IKTARXXISJQYJE-GOSISDBHSA-N?
The canonical SMILES for IKTARXXISJQYJE-GOSISDBHSA-N is CC(C)Oc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC[C@@H]3C(F)(F)F)n2)cn1.
What is the InChIKey of IKTARXXISJQYJE-GOSISDBHSA-N?
The InChIKey is IKTARXXISJQYJE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-14(2)37-20-11-8-15(13-29-20)17-10-9-16(22(30-17)33-12-4-5-18(33)24(25,26)27)23(34)32-38(35,36)21-7-3-6-19(28)31-21/h3,6-11,13-14,18H,4-5,12H2,1-2H3,(H2,28,31)(H,32,34)/t18-/m1/s1.
What are the key properties of IKTARXXISJQYJE-GOSISDBHSA-N?
IKTARXXISJQYJE-GOSISDBHSA-N has a molecular weight of 550.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for IKTARXXISJQYJE-GOSISDBHSA-N is sourced from PubChem (CID 121251030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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